Molecule card · MolClass #46666
17515584
17515584: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17515584Mitochondrial Fusion · compound_name
- MolClass ID
- 46666
- InChIKey
- DKQCHPLFUFKELQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccco1)C(=O)NCC2OCCN2S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H18ClN3O6S/c18-12-3-5-14(6-4-12)28(24,25)21-7-9-27-15(21)11-20-17(23)16(22)19-10-13-2-1-8-26-13/h1-6,8,15H,7,9-11H2,(H,19,22)(H,20,23)
- Stored Murcko scaffold
- o1cccc1CN[CH][CH]NCC2OCCN2Sc3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.861 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.595
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17515584